FMO DATABASE

FMODB ID: KR183

Calculation Name: 3WTS-B-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WTS

Chain ID: B

ChEMBL ID:

UniProt ID: P14921

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	134
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1201854.686971
FMO2-HF: Nuclear repulsion	1147446.911075
FMO2-HF: Total energy	-54407.775896
FMO2-MP2: Total energy	-54564.931697

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:ACE )

Summations of interaction energy for fragment #1(B:1:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.187	2.089	0.002	-0.337	-0.568	0

Interaction energy analysis for fragmet #1(B:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	B	3	ARG	1	0.829	0.894	3.885	2.375	3.178	0.002	-0.328	-0.478
4	B	4	VAL	0	-0.004	-0.008	5.789	0.668	0.767	0.000	-0.009	-0.090
5	B	5	VAL	0	-0.026	0.003	8.204	-0.236	-0.236	0.000	0.000	0.000
6	B	6	PRO	0	0.051	0.009	10.276	0.057	0.057	0.000	0.000	0.000
7	B	7	ASP	-1	-0.854	-0.902	12.638	-0.342	-0.342	0.000	0.000	0.000
8	B	8	GLN	0	0.097	0.027	12.254	0.110	0.110	0.000	0.000	0.000
9	B	9	ARG	1	0.871	0.940	15.450	0.251	0.251	0.000	0.000	0.000
10	B	10	SER	0	0.001	-0.003	19.028	0.028	0.028	0.000	0.000	0.000
11	B	11	LYS	1	0.903	0.952	14.836	0.375	0.375	0.000	0.000	0.000
12	B	12	PHE	0	-0.024	-0.013	18.793	0.023	0.023	0.000	0.000	0.000
13	B	13	GLU	-1	-0.952	-0.965	20.708	-0.154	-0.154	0.000	0.000	0.000
14	B	14	ASN	0	-0.036	-0.014	22.087	0.014	0.014	0.000	0.000	0.000
15	B	15	GLU	-1	-0.874	-0.941	18.703	-0.216	-0.216	0.000	0.000	0.000
16	B	16	GLU	-1	-0.879	-0.957	22.622	-0.105	-0.105	0.000	0.000	0.000
17	B	17	PHE	0	-0.042	-0.017	18.472	0.008	0.008	0.000	0.000	0.000
18	B	18	PHE	0	0.059	0.017	16.702	0.004	0.004	0.000	0.000	0.000
19	B	19	ARG	1	0.952	0.992	22.880	0.144	0.144	0.000	0.000	0.000
20	B	20	LYS	1	0.917	0.968	26.315	0.094	0.094	0.000	0.000	0.000
21	B	21	LEU	0	-0.062	-0.039	22.830	0.012	0.012	0.000	0.000	0.000
22	B	22	SER	0	0.022	0.013	25.978	-0.007	-0.007	0.000	0.000	0.000
23	B	23	ARG	1	0.941	0.967	27.663	0.079	0.079	0.000	0.000	0.000
24	B	24	GLU	-1	-0.832	-0.920	30.502	-0.083	-0.083	0.000	0.000	0.000
25	B	25	CYS	0	-0.109	-0.039	29.859	0.006	0.006	0.000	0.000	0.000
26	B	26	GLU	-1	-0.874	-0.946	32.059	-0.050	-0.050	0.000	0.000	0.000
27	B	27	ILE	0	-0.085	-0.027	29.265	-0.004	-0.004	0.000	0.000	0.000
28	B	28	LYS	1	0.946	0.959	30.641	0.048	0.048	0.000	0.000	0.000
29	B	29	TYR	0	0.051	0.060	30.081	-0.002	-0.002	0.000	0.000	0.000
30	B	30	THR	0	-0.051	-0.039	27.888	0.006	0.006	0.000	0.000	0.000
31	B	31	GLY	0	0.085	0.038	30.412	0.004	0.004	0.000	0.000	0.000
32	B	32	PHE	0	0.037	0.011	31.185	0.000	0.000	0.000	0.000	0.000
33	B	33	ARG	1	0.972	0.984	32.580	0.029	0.029	0.000	0.000	0.000
34	B	34	ASP	-1	-0.938	-0.949	35.245	-0.009	-0.009	0.000	0.000	0.000
35	B	35	ARG	1	0.862	0.927	37.025	0.009	0.009	0.000	0.000	0.000
36	B	36	PRO	0	0.017	0.000	39.254	-0.002	-0.002	0.000	0.000	0.000
37	B	37	HIS	0	0.019	-0.008	40.155	0.000	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.940	-0.973	40.897	-0.014	-0.014	0.000	0.000	0.000
39	B	39	GLU	-1	-0.737	-0.852	37.979	-0.010	-0.010	0.000	0.000	0.000
40	B	40	ARG	1	0.751	0.859	33.712	0.027	0.027	0.000	0.000	0.000
41	B	41	GLN	0	0.048	0.017	36.339	-0.004	-0.004	0.000	0.000	0.000
42	B	42	THR	0	0.014	0.011	37.491	-0.002	-0.002	0.000	0.000	0.000
43	B	43	ARG	1	0.850	0.919	33.680	0.009	0.009	0.000	0.000	0.000
44	B	44	PHE	0	0.040	0.019	31.018	-0.001	-0.001	0.000	0.000	0.000
45	B	45	GLN	0	0.058	0.029	32.823	-0.004	-0.004	0.000	0.000	0.000
46	B	46	ASN	0	-0.036	-0.042	34.127	-0.003	-0.003	0.000	0.000	0.000
47	B	47	ALA	0	0.010	0.022	29.478	0.000	0.000	0.000	0.000	0.000
48	B	48	CYS	0	0.002	-0.002	29.577	-0.005	-0.005	0.000	0.000	0.000
49	B	49	ARG	1	0.876	0.949	30.425	0.026	0.026	0.000	0.000	0.000
50	B	50	ASP	-1	-0.916	-0.955	28.782	-0.022	-0.022	0.000	0.000	0.000
51	B	51	GLY	0	-0.023	-0.016	26.558	-0.001	-0.001	0.000	0.000	0.000
52	B	52	ARG	1	0.930	0.970	24.731	0.018	0.018	0.000	0.000	0.000
53	B	53	SER	0	0.007	-0.010	25.253	0.006	0.006	0.000	0.000	0.000
54	B	54	GLU	-1	-0.923	-0.950	24.945	-0.040	-0.040	0.000	0.000	0.000
55	B	55	ILE	0	0.011	0.016	25.798	0.007	0.007	0.000	0.000	0.000
56	B	56	ALA	0	-0.009	0.002	25.694	-0.007	-0.007	0.000	0.000	0.000
57	B	57	PHE	0	0.030	0.011	24.000	0.006	0.006	0.000	0.000	0.000
58	B	58	VAL	0	0.012	-0.002	28.738	0.001	0.001	0.000	0.000	0.000
59	B	59	ALA	0	-0.021	-0.006	31.426	0.001	0.001	0.000	0.000	0.000
60	B	60	THR	0	-0.054	-0.021	26.505	0.000	0.000	0.000	0.000	0.000
61	B	61	GLY	0	0.013	0.016	28.098	0.000	0.000	0.000	0.000	0.000
62	B	62	THR	0	0.010	0.001	22.384	-0.001	-0.001	0.000	0.000	0.000
63	B	63	ASN	0	-0.049	-0.050	23.721	0.006	0.006	0.000	0.000	0.000
64	B	64	LEU	0	0.029	0.011	19.712	-0.012	-0.012	0.000	0.000	0.000
65	B	65	SER	0	-0.011	0.009	20.019	0.013	0.013	0.000	0.000	0.000
66	B	66	LEU	0	-0.040	-0.020	20.372	-0.015	-0.015	0.000	0.000	0.000
67	B	67	GLN	0	0.045	0.000	18.929	0.007	0.007	0.000	0.000	0.000
68	B	68	PHE	0	-0.074	-0.025	21.705	-0.012	-0.012	0.000	0.000	0.000
69	B	69	PHE	0	-0.016	0.017	21.435	0.014	0.014	0.000	0.000	0.000
70	B	70	PRO	0	0.020	0.015	21.094	-0.015	-0.015	0.000	0.000	0.000
71	B	71	ALA	0	0.002	-0.011	16.294	-0.001	-0.001	0.000	0.000	0.000
72	B	72	NME	0	-0.016	0.015	16.572	0.006	0.006	0.000	0.000	0.000
73	B	80	ACE	0	0.057	-0.020	25.934	0.002	0.002	0.000	0.000	0.000
74	B	81	PRO	0	-0.044	0.016	27.005	-0.003	-0.003	0.000	0.000	0.000
75	B	82	SER	0	-0.002	-0.014	26.395	-0.001	-0.001	0.000	0.000	0.000
76	B	83	ARG	1	0.906	0.931	29.210	0.044	0.044	0.000	0.000	0.000
77	B	84	GLU	-1	-0.883	-0.937	27.605	-0.088	-0.088	0.000	0.000	0.000
78	B	85	TYR	0	-0.008	-0.007	23.194	-0.001	-0.001	0.000	0.000	0.000
79	B	86	VAL	0	-0.030	-0.018	27.910	-0.002	-0.002	0.000	0.000	0.000
80	B	87	ASP	-1	-0.828	-0.916	30.572	-0.050	-0.050	0.000	0.000	0.000
81	B	88	LEU	0	-0.055	-0.055	33.990	0.002	0.002	0.000	0.000	0.000
82	B	89	GLU	-1	-0.918	-0.946	37.249	-0.032	-0.032	0.000	0.000	0.000
83	B	90	ARG	1	0.843	0.937	33.872	0.065	0.065	0.000	0.000	0.000
84	B	91	GLU	-1	-0.887	-0.971	39.250	-0.044	-0.044	0.000	0.000	0.000
85	B	92	ALA	0	0.015	0.023	40.877	0.000	0.000	0.000	0.000	0.000
86	B	93	GLY	0	-0.020	-0.004	41.958	0.001	0.001	0.000	0.000	0.000
87	B	94	LYS	1	0.860	0.945	37.696	0.049	0.049	0.000	0.000	0.000
88	B	95	VAL	0	0.032	0.015	33.426	0.001	0.001	0.000	0.000	0.000
89	B	96	TYR	0	-0.027	-0.012	32.863	-0.004	-0.004	0.000	0.000	0.000
90	B	97	LEU	0	-0.006	0.006	28.240	0.001	0.001	0.000	0.000	0.000
91	B	98	LYS	1	0.959	0.970	24.881	0.100	0.100	0.000	0.000	0.000
92	B	99	ALA	0	-0.005	-0.013	21.810	0.007	0.007	0.000	0.000	0.000
93	B	100	PRO	0	0.015	0.041	18.095	-0.008	-0.008	0.000	0.000	0.000
94	B	101	MET	0	-0.018	-0.008	15.739	0.017	0.017	0.000	0.000	0.000
95	B	102	ILE	0	0.005	0.007	10.005	-0.008	-0.008	0.000	0.000	0.000
96	B	103	LEU	0	0.002	0.006	13.117	0.014	0.014	0.000	0.000	0.000
97	B	104	ASN	0	-0.031	-0.015	12.836	-0.032	-0.032	0.000	0.000	0.000
98	B	105	GLY	0	0.027	0.017	10.415	-0.021	-0.021	0.000	0.000	0.000
99	B	106	VAL	0	0.025	-0.013	11.237	-0.030	-0.030	0.000	0.000	0.000
100	B	107	CYS	0	-0.091	-0.011	13.352	0.035	0.035	0.000	0.000	0.000
101	B	108	VAL	0	-0.030	-0.010	15.310	0.036	0.036	0.000	0.000	0.000
102	B	109	ILE	0	-0.010	-0.004	18.820	0.006	0.006	0.000	0.000	0.000
103	B	110	TRP	0	-0.002	-0.009	21.623	0.011	0.011	0.000	0.000	0.000
104	B	111	LYS	1	0.837	0.888	23.800	0.133	0.133	0.000	0.000	0.000
105	B	112	GLY	0	0.083	0.047	27.482	0.000	0.000	0.000	0.000	0.000
106	B	113	TRP	0	-0.046	-0.009	30.640	0.005	0.005	0.000	0.000	0.000
107	B	114	ILE	0	-0.012	-0.012	30.812	0.000	0.000	0.000	0.000	0.000
108	B	115	ASP	-1	-0.798	-0.911	35.100	-0.033	-0.033	0.000	0.000	0.000
109	B	116	LEU	0	-0.042	-0.017	36.945	0.001	0.001	0.000	0.000	0.000
110	B	117	HIS	1	0.843	0.929	39.153	0.030	0.030	0.000	0.000	0.000
111	B	118	ARG	1	0.916	0.971	40.041	0.037	0.037	0.000	0.000	0.000
112	B	119	LEU	0	-0.066	-0.018	35.853	0.000	0.000	0.000	0.000	0.000
113	B	120	ASP	-1	-0.871	-0.962	34.683	-0.044	-0.044	0.000	0.000	0.000
114	B	121	GLY	0	0.052	0.035	34.977	0.001	0.001	0.000	0.000	0.000
115	B	122	MET	0	-0.024	-0.008	33.374	0.001	0.001	0.000	0.000	0.000
116	B	123	GLY	0	0.025	0.001	29.529	0.001	0.001	0.000	0.000	0.000
117	B	124	CYS	0	-0.107	-0.035	27.472	0.000	0.000	0.000	0.000	0.000
118	B	125	LEU	0	0.007	0.002	21.045	-0.004	-0.004	0.000	0.000	0.000
119	B	126	GLU	-1	-0.826	-0.911	23.303	-0.127	-0.127	0.000	0.000	0.000
120	B	127	PHE	0	0.026	0.008	17.521	-0.012	-0.012	0.000	0.000	0.000
121	B	128	ASP	-1	-0.804	-0.913	18.150	-0.219	-0.219	0.000	0.000	0.000
122	B	129	GLU	-1	-0.890	-0.960	18.454	-0.244	-0.244	0.000	0.000	0.000
123	B	130	GLU	-1	-0.955	-0.971	19.066	-0.182	-0.182	0.000	0.000	0.000
124	B	131	ARG	1	0.857	0.926	12.238	0.344	0.344	0.000	0.000	0.000
125	B	132	ALA	0	0.025	0.001	14.313	-0.064	-0.064	0.000	0.000	0.000
126	B	133	GLN	0	-0.022	0.002	14.004	-0.080	-0.080	0.000	0.000	0.000
127	B	134	GLN	0	0.004	-0.015	14.386	-0.049	-0.049	0.000	0.000	0.000
128	B	135	GLU	-1	-0.834	-0.906	8.613	-0.867	-0.867	0.000	0.000	0.000
129	B	136	ASP	-1	-0.943	-0.974	9.727	-0.765	-0.765	0.000	0.000	0.000
130	B	137	ALA	0	0.006	0.008	11.328	-0.013	-0.013	0.000	0.000	0.000
131	B	138	LEU	0	-0.076	-0.036	6.125	0.048	0.048	0.000	0.000	0.000
132	B	139	ALA	0	-0.050	-0.024	6.687	-0.088	-0.088	0.000	0.000	0.000
133	B	140	GLN	0	-0.079	-0.030	7.677	0.145	0.145	0.000	0.000	0.000
134	B	141	NME	0	0.004	0.015	10.223	0.053	0.053	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ACE )